## Total number of codes: 53

# Codes

*Codes are sorted alphabetically by their ID.*

## ABINIT Ab initio engines Beyond-DFT with localized orbitals

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).

## ASE Wannier engines Ab initio engines

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations

## BigDFT Ab initio engines

BigDFT is a free software package for physicists and chemists, the main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.

## ComDMFT Beyond-DFT with localized orbitals

ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or qsGW calculations with an impurity problem describing strong on-atom correlations. The impurity problem is set up using Wannier90 and cRPA, and is solved with DMFT and the ComCTQMC impurity solver.

## DFTK Ab initio engines

The density-functional toolkit, DFTK for short, is a collection of Julia routines for plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on composability and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research.

## DMFTwDFT Beyond-DFT with localized orbitals

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

## dynamics-w90 Tight-binding Berryology and topology

The dynamics-w90 package is a collection of codes for describing light-matter coupling and related properties from Wannier functions.

## EDIpack Beyond-DFT with localized orbitals

Massively Parallel Lanczos based solver for quantum impurity problems

## EDRIXS Beyond-DFT with localized orbitals

An open source toolkit for simulating RIXS spectra based on exact diagonalization (ED) for strongly correlated materials. It is developed as part of COMSCOPE project in the Center for Computational Material Spectroscopy and Design, Brookhaven National Laboratory.

## Elk Ab initio engines

An all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features

## elphbolt Electron-phonon coupling Transport

elphbolt (short for electron-phonon Boltzmann transport) is a modern Fortran (2018 standard) suite of transport codes. It provides a solver for both the coupled and decoupled electron and phonon Boltzmann transport equations (BTEs)

## EPIq Electron-phonon coupling Transport

EPIq is an open-source software for the calculation of electron-phonon coupling related properties.

## EPW Electron-phonon coupling Transport

EPW is an open-source community code for ab initio calculations of electron-phonon interactions using Density-Functional Perturbation Theory and Maximally Localized Wannier Functions.

## FLEUR Ab initio engines

The FLEUR project provides a simulation tool for materials properties using density functional theory and related methods.

## GPAW Ab initio engines

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE).

## Koopmans Wannier engines Ab initio engines

Koopmans is a python package for performing and automating Koopmans spectral functional calculations with Quantum ESPRESSO and Wannier90, developed by researchers in the THEOS research group at EPFL

## linres Tight-binding Berryology and topology

Code for calculating linear response properties based on tight-binding Hamiltonians. It is mainly used with tight-binding Hamiltonians obtained from wannier90 or from the FPLO DFT code but any tight-binding can be used. A python program for generating sd models that is also interfaced to the linear response code is also included. The code utilizes Kubo formula with constant Gamma approximation to calculate conductivity and the anomalous Hall effect, spin Hall effect and the current induced spin-polarization, which gives rise to the spin-orbit torque. Other response quantities can be easily implemented.

## LinReTraCe Beyond-DFT with localized orbitals Tight-binding Transport

The Linear Response Transport Centre (LinReTraCe) is a package for the simulation of transport properties driven by carriers with finite lifetimes.

## NanoTCAD ViDES Transport

NanoTCAD ViDES is able to simulate nanoscale devices, through the self-consistent solution of the Poisson and the Schroedinger equations, by means of the Non-Equilibrium Green’s Function (NEGF) formalism.

## NEMO5 Transport Tight-binding

NEMO5 is the fifth edition of the NanoElectronics MOdeling Tools of the Klimeck group. It incorporates the core concepts and insights gained from 15 years of development of NEMO-1D, NEMO-3D, NEMO-3D-Peta and OMEN. The core capabilities of NEMO5 lie in the atomic-resolution calculation of nanostructure properties: strain relaxation, phonon modes, electronic structure using the tight-binding model, selfconsistent Schroedinger-Poisson calculations, and quantum transport.

## Octopus Ab initio engines

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

## OpenMX Ab initio engines

OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. The methods and algorithms used in OpenMX and their implementation are carefully designed for the realization of large-scale ab initio electronic structure calculations on parallel computers based on the MPI or MPI/OpenMP hybrid parallelism. The efficient implementation of DFT enables us to investigate electronic, magnetic, and geometrical structures of a wide variety of materials such as bulk materials, surfaces, interfaces, liquids, and low-dimensional materials. Systems consisting of 1000 atoms can be treated using the conventional diagonalization method if several hundreds cores on a parallel computer are used.

## Perturbo Electron-phonon coupling Transport

PERTURBO is open source software to compute from first principles the scattering processes between charge carriers (electrons and holes) and phonons, defects, and photons in solid state materials, including metals, semiconductors, oxides, and insulators.

## Phoebe Electron-phonon coupling Transport

Phoebe is an open-source code for the ab-initio computation of electron and phonon transport properties of crystalline materials.

## pySCF Ab initio engines

The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. The package provides a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development. PySCF can be used to simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure ease of extensibility, almost all of the features in PySCF are implemented in Python, while computationally critical parts are implemented and optimized in C.

## PythTB Tight-binding Berryology and topology

Simple solver for tight binding models for use in condensed matter physics and materials science.

## pyWannier90 I/O and automation

pyWannier90 uses the library-mode of wannier90 to perform the wannierization on the wave function obtained by PySCF or VASP.

## Quantum ESPRESSO Ab initio engines

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches

## Quanty Beyond-DFT with localized orbitals Tight-binding

Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA++ schemes.

## RESPACK Beyond-DFT with localized orbitals Wannier engines

Free software of ab initio many-body perturbation codes including calculations for response function with random-phase approximation, Wannier function, and matrix-element evaluations of frequency-dependent screened direct and exchange interactions.

## SIESTA Ab initio engines

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

## sisl Tight-binding

sisl is an open-source easy-to-use density functional theory APIframework to post-analyse density functional theory codes output as wellas providing tight-binding calculation capabilities. It couples to a widerange of density functional theory codes and has a high connection withLCAO codes such as Siesta. The tight-binding matrices can be used innon-equilibrium Green function calculations with TBtrans as a backend.

## SPEX Beyond-DFT with localized orbitals Wannier engines

Spex is a computer code based on many-body perturbation theory. It uses the all-electron full-potential linearized augmented plane-wave method (FLAPW), which provides an accurate basis set for all kinds of materials including transition metals, oxides, and even f-electron systems.

## StraWBerryPy Tight-binding Berryology and topology

StraWBerryPy (Single-poinT and local invaRiAnts for Wannier Berriologies in Python) is a Python package to calculate topological invariants and quantum-geometrical quantities in non-crystalline topological insulators.

## TB2J Magnetism

TB2J is an open-source Python package for the automatic computation of magnetic interactions (including exchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from density functional Hamiltonians based on Wanniernfunctions or linear combinations of atomic orbitals. The program is based on Green’s function method with the local rigid spin rotation treated as a perturbation.

## TBmodels Tight-binding Berryology and topology

Bmodels is a Python package for evaluating tight-binding models. It features methods for reading and writing tight-binding models to various formats, and evaluating the Hamiltonian and eigenvalues of the system. It is considerably faster than comparable packages, enabling it to handle first-principles derived tight-binding models.

## TRIQS Beyond-DFT with localized orbitals Tight-binding Transport

TRIQS (Toolbox for Research on Interacting Quantum Systems) is a scientific project providing a set of C++ and Python libraries to develop new tools for the study of interacting quantum systems.

## VASP Ab initio engines Beyond-DFT with localized orbitals

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

## w2dynamics Beyond-DFT with localized orbitals

A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.

## wan2respack Beyond-DFT with localized orbitals

wan2respack is a connection program package to use the Wannier functions generated by Quantum ESPRESSO and Wannier90 as input to RESPACK.

## wannier90 Wannier engines Berryology and topology Transport

Wannier90 is an open-source code for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy

## Wannier Berri Tight-binding Berryology and topology

A code to calculate different properties by means of Wannier interpolation: Berry curvature, orbital moment and derived properties.

## Wannier.jl Wannier engines Tight-binding Berryology and topology

A Julia package for Wannierization and Wannier interpolations.

## WannierTools Tight-binding Berryology and topology

An open-source software package for novel topological materials.

## WanTiBEXOS Tight-binding Bethe-Salpeter Equation Berryology and topology

Tight Binding package that uses MLWF-TB Hamiltonian from Wannier90, to calculate electronic, optical and excitonic properties of solids. The main feature is to solve Bethe-Salpeter equation, to obtain linear optical response considering quasi-particle effects.

## WIEN2k Ab initio engines

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).

## WIEN2WANNIER I/O and automation

WIEN2WANNIER is an interface program between Wien2k and Wannier90 to obtain maximally localized Wannier functions from Wien2k calculations.

## WOPTIC Beyond-DFT with localized orbitals

Optical conductivity with Wannier functions and adaptive k-mesh refinement

## Yambo Ab initio engines

A FORTRAN/C code for Many-Body calculations in solid state and molecular physics.

## Z2Pack Berryology and topology

Z2Pack automates the calculation of topological numbers of band-structures. It works with first-principles calculations (z2pack.fp), tight-binding models (z2pack.tb) and explicit Hamiltonian matrices (z2pack.hm).